LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-283-g742c869534-modified)
  using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions)

units           lj
atom_style      hybrid sphere dipole
WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132)
dimension       3
boundary        s s s
region          box block -2 2 -2 2 -2 2

create_box      1 box
Created orthogonal box = (-2 -2 -2) to (2 2 2)
  1 by 2 by 2 MPI processor grid
create_atoms    1 random 100 12345 NULL
Created 100 atoms
  using lattice units in orthogonal box = (-2.0004 -2.0004 -2.0004) to (2.0004 2.0004 2.0004)
  create_atoms CPU = 0.000 seconds

# need both mass settings due to hybrid atom style
mass            1 1.0
set             group all mass 1.0
Setting atom values ...
  100 settings made for mass
set             group all diameter 0.1
Setting atom values ...
  100 settings made for diameter

set             group all dipole/random 98934 0.01
Setting atom values ...
  100 settings made for dipole/random
pair_style      none
comm_modify     cutoff 3.0

velocity        all create 0.0 87287 mom yes rot yes

fix             1 all nve/sphere update dipole

###############################################################################################################
## Yukawa potential
#fix            2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8

## Gradually increasing uniform field
#variable       E equal ramp(0,1)
#fix            2 all efield/lepton "-v_E*(x+y+z)"

## Linear gradient field
fix             2 all efield/lepton "-1/6*x^3" step 1e-6

fix_modify      2 energy yes

###############################################################################################################

timestep        1e-3

compute         erot all erotate/sphere
variable        etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot
thermo_style    custom step temp ke c_erot pe v_etotal
thermo          500
thermo_modify   norm no

#dump           1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz

run             10000
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2442)
Per MPI rank memory allocation (min/avg/max) = 4.289 | 4.289 | 4.289 Mbytes
   Step          Temp          KinEng         c_erot         PotEng        v_etotal   
         0   0              0              0              0.036419797    0.036419797  
       500   3.7159175e-06  0.00055181374  0.44262618    -0.40675701     0.036420985  
      1000   1.2808438e-05  0.0019020531   0.24499116    -0.21047295     0.036420259  
      1500   2.8343769e-05  0.0042090498   0.26504485    -0.2328336      0.036420307  
      2000   4.8796894e-05  0.0072463388   0.30953526    -0.28036098     0.036420618  
      2500   7.8933715e-05  0.011721657    0.2015076     -0.17680909     0.036420173  
      3000   0.00011381678  0.016901791    0.31002163    -0.29050294     0.036420476  
      3500   0.00015650339  0.023240753    0.27837968    -0.26520001     0.036420418  
      4000   0.00020429109  0.030337227    0.26201101    -0.25592795     0.036420289  
      4500   0.00026362339  0.039148074    0.29769952    -0.3004271      0.036420499  
      5000   0.00033328941  0.049493478    0.21642442    -0.22949776     0.036420131  
      5500   0.00040914224  0.060757622    0.28422322    -0.30856047     0.036420377  
      6000   0.00049425119  0.073396302    0.31767       -0.35464572     0.03642058   
      6500   0.00058508892  0.086885704    0.29079532    -0.34126075     0.036420276  
      7000   0.00069845073  0.10371993     0.25776048    -0.32506015     0.036420262  
      7500   0.0008215656   0.12200249     0.27033777    -0.35591972     0.036420539  
      8000   0.00095528125  0.14185927     0.33943527    -0.44487406     0.036420479  
      8500   0.0011052502   0.16412965     0.26727165    -0.39498109     0.036420218  
      9000   0.0012738298   0.18916373     0.31082058    -0.46356382     0.036420485  
      9500   0.001464197    0.21743325     0.25669856    -0.43771158     0.036420224  
     10000   0.0016627654   0.24692067     0.36273185    -0.57323194     0.036420578  
Loop time of 0.985035 on 4 procs for 10000 steps with 100 atoms

Performance: 877125.838 tau/day, 10151.919 timesteps/s, 1.015 Matom-step/s
67.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 7.22e-07   | 8.9125e-07 | 1.031e-06  |   0.0 |  0.00
Comm    | 0.09818    | 0.1024     | 0.10798    |   1.1 | 10.40
Output  | 0.00021634 | 0.00028668 | 0.00044312 |   0.0 |  0.03
Modify  | 0.773      | 0.81845    | 0.84055    |   3.0 | 83.09
Other   |            | 0.06389    |            |       |  6.49

Nlocal:             25 ave          30 max          23 min
Histogram: 2 1 0 0 0 0 0 0 0 1
Nghost:             75 ave          77 max          70 min
Histogram: 1 0 0 0 0 0 0 0 1 2
Neighs:              0 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 5
Dangerous builds = 0
Total wall time: 0:00:00
